2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide

C33H37I2N7O — CID 3040965

IUPAC2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
SMILESCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3N)cc2)cc1.[I-].[I-]
InChIInChI=1S/C33H35N7O.2HI/c1-3-16-39-18-13-26(14-19-39)36-24-6-8-25(9-7-24)38-33(41)28-11-10-27(22-30(28)35)37-31-15-20-40(17-4-2)32-12-5-23(34)21-29(31)32;;/h5-15,18-22H,3-4,16-17,34H2,1-2H3,(H3,35,38,41);2*1H
InChIKeyXKUHEZISADENNZ-UHFFFAOYSA-N
MW801.51 g/mol
LogP0.15
Rot. Bonds10

About 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide

2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide (PubChem CID 3040965) has the molecular formula C33H37I2N7O and a molecular weight of 801.51 g/mol. Its IUPAC name is 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide.

Molecular Properties

Compound Name2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
PubChem CID3040965
Molecular FormulaC33H37I2N7O
Molecular Weight801.51 g/mol
Exact Mass801.11
IUPAC Name2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
SMILESCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3N)cc2)cc1.[I-].[I-]
InChIInChI=1S/C33H35N7O.2HI/c1-3-16-39-18-13-26(14-19-39)36-24-6-8-25(9-7-24)38-33(41)28-11-10-27(22-30(28)35)37-31-15-20-40(17-4-2)32-12-5-23(34)21-29(31)32;;/h5-15,18-22H,3-4,16-17,34H2,1-2H3,(H3,35,38,41);2*1H
InChIKeyXKUHEZISADENNZ-UHFFFAOYSA-N
XLogP0.15
TPSA112.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.51
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The IUPAC name of 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide (CID 3040965) is 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide.
What is the SMILES notation for 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The canonical SMILES for 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide is CCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3N)cc2)cc1.[I-].[I-].
What is the InChIKey of 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The InChIKey is XKUHEZISADENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O.2HI/c1-3-16-39-18-13-26(14-19-39)36-24-6-8-25(9-7-24)38-33(41)28-11-10-27(22-30(28)35)37-31-15-20-40(17-4-2)32-12-5-23(34)21-29(31)32;;/h5-15,18-22H,3-4,16-17,34H2,1-2H3,(H3,35,38,41);2*1H.
What are the key properties of 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide has a molecular weight of 801.51 g/mol, XLogP of 0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide is sourced from PubChem (CID 3040965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).